PubChemLite - Chembl198572 (C26H17N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=CC=C(O2)/C=C/C(=O)NC3=CC(=C(C=C3)O)C4=NC5=CC=CC=C5O4)[N+](=O)[O-]

InChI

InChI=1S/C26H17N3O6/c30-22-12-9-16(15-19(22)26-28-20-6-2-4-8-24(20)35-26)27-25(31)14-11-17-10-13-23(34-17)18-5-1-3-7-21(18)29(32)33/h1-15,30H,(H,27,31)/b14-11+

InChIKey

BDDJHJDPKGAPPZ-SDNWHVSQSA-N

Compound name

(E)-N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	468.11900	209.1
[M+Na]+	490.10094	214.3
[M-H]-	466.10444	222.9
[M+NH4]+	485.14554	214.6
[M+K]+	506.07488	206.9
[M+H-H2O]+	450.10898	203.8
[M+HCOO]-	512.10992	231.0
[M+CH3COO]-	526.12557	227.1
[M+Na-2H]-	488.08639	212.8
[M]+	467.11117	211.5
[M]-	467.11227	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.11900

209.1

[M+Na]+

490.10094

214.3

[M-H]-

466.10444

222.9

[M+NH4]+

485.14554

214.6

[M+K]+

506.07488

206.9

[M+H-H2O]+

450.10898

203.8

[M+HCOO]-

512.10992

231.0

[M+CH3COO]-

526.12557

227.1

[M+Na-2H]-

488.08639

212.8

[M]+

467.11117

211.5

[M]-

467.11227

211.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl198572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe